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Sc2MnAl8

Alexandria ALEX

Alex-ID: agm012185463 · Space group: P4/mmm (#123)

Basic Information

Formula
Sc2MnAl8
Alex-ID
agm012185463
Elements
3
Sites
11
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
186.20
ų
Cell a
4.1242
Å
Cell b
4.1242
Å
Cell c
10.9468
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2MnAl8
Sc
2.00 · 18.2%
Mn
1.00 · 9.1%
Al
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0391
eV/atom
Formation energy
-0.3636
eV/atom
Corrected total energy
-55.7971
eV
Raw total energy
-55.7971
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3103
Total magnetisation
0.8921
μB

Additional Information

Prototype ID

AB2C8_230_spg123

Decomposition

ScAl3 Sc(MnAl2)4 Mn4Al11

Computed at

2025-01-20 10:35:47

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm012185463).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm012185463
data_agm012185463
_cell_length_a     4.12422
_cell_length_b     4.12422
_cell_length_c     10.94676
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       186.19510
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sc1 Sc 0.50000 0.50000 0.31008 1.00000
  Sc2 Sc 0.50000 0.50000 0.68992 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Al1 Al 0.50000 0.00000 0.50000 1.00000
  Al2 Al 0.00000 0.50000 0.50000 1.00000
  Al3 Al 0.00000 0.00000 0.31225 1.00000
  Al4 Al 0.00000 0.00000 0.68775 1.00000
  Al5 Al 0.50000 0.00000 0.12245 1.00000
  Al6 Al 0.00000 0.50000 0.12245 1.00000
  Al7 Al 0.50000 0.00000 0.87755 1.00000
  Al8 Al 0.00000 0.50000 0.87755 1.00000
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